CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08237 (7809)

Formula C₂₁H₂₂N₅O₇P

MW 487.41

InChIKey COMPKRGNHXOXMN-XYELVBTINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.92

logP 1.7156

PSA 181.63

MR 122.142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.86851

PM7_Total_Energy_ev -6051.8062

PM7_Electronic_Energy_ev -54437.59207

PM7_Dipole_Debye 9.21112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 416.63

PM7_COSMO_Volue_cubic_ang 530.26

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 3.3743705285638015

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-[2-(1-naphthylmethylamino)-6-oxo-1~{H}-purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1ccc2c(c1)cccc2CNc3nc4c(c(=O)[nH]3)ncn4C5CC(C(O5)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(NCc1cccc3c1cccc3)[nH]c2=O

InChI 1/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/f/h22,25,29-30H

InChI_3D 1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,16,20,21,8,9,11,10,17,18,19,12,13,14,15,26,22,23,25,24,30,27,28,31,32,33,29,34/E:(29,30,31)/F:1,2,3,4,6,7,5,16,20,21,8,9,11,10,17,18,19,12,13,14,15,26,22,23,25,24,30,27,31,32,28,33,29,34/E:(29,30)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;;d12;s12;;;s16;s17;s16;s11;s18;d8s12;s13d15;s8s13s19;s14s15;s15s20;d14;;s18s19;s17;;;s21;d28s31s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s30;s31;s32;/rC:-4.3336,-5.524,0;-4.3324,-4.5183,0;-.8588,-5.5262,0;-3.4664,-6.0229,0;-3.4638,-4.0116,0;-1.7305,-6.0262,0;-.8589,-4.5205,0;2.4178,-1.0115,0;-2.5965,-5.5262,0;-2.5966,-4.5205,0;-1.7305,-4.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1563,-2.9832,0;1.0521,-3.9793,0;1.9663,-4.3884,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;3.3816,-5.4177,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;5.8077,-7.1823,0;2.6384,-3.6417,0;.7421,-4.93,0;4.4108,-7.4029,0;5.5872,-5.7854,0;4.1903,-6.0059,0;4.999,-6.5941,0;-4.7666,-5.7741,0;-4.7658,-4.269,0;-.4262,-5.7768,0;-3.4672,-6.5229,0;-3.4632,-3.5116,0;-1.7312,-6.5262,0;-.4256,-4.271,0;2.9178,-1.0115,0;.6563,-2.9831,0;1.1046,-2.4859,0;.5631,-3.8752,0;1.7158,-4.8211,0;2.5911,-2.5731,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;3.6757,-5.0134,0;3.0875,-5.8221,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;.2529,-5.0335,0;4.614,-7.8597,0;5.3841,-5.3285,0;

Duplicates DB08237

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.sdf

Formula	C₂₁H₂₂N₅O₇P
MW	487.41
InChIKey	COMPKRGNHXOXMN-XYELVBTINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.92
logP	1.7156
PSA	181.63
MR	122.142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.86851
PM7_Total_Energy_ev	-6051.8062
PM7_Electronic_Energy_ev	-54437.59207
PM7_Dipole_Debye	9.21112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	416.63
PM7_COSMO_Volue_cubic_ang	530.26
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	3.3743705285638015
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-[2-(1-naphthylmethylamino)-6-oxo-1~{H}-purin-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1ccc2c(c1)cccc2CNc3nc4c(c(=O)[nH]3)ncn4C5CC(C(O5)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1nc(NCc1cccc3c1cccc3)[nH]c2=O
InChI	1/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/f/h22,25,29-30H
InChI_3D	1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,16,20,21,8,9,11,10,17,18,19,12,13,14,15,26,22,23,25,24,30,27,28,31,32,33,29,34/E:(29,30,31)/F:1,2,3,4,6,7,5,16,20,21,8,9,11,10,17,18,19,12,13,14,15,26,22,23,25,24,30,27,31,32,28,33,29,34/E:(29,30)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;;d12;s12;;;s16;s17;s16;s11;s18;d8s12;s13d15;s8s13s19;s14s15;s15s20;d14;;s18s19;s17;;;s21;d28s31s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s30;s31;s32;/rC:-4.3336,-5.524,0;-4.3324,-4.5183,0;-.8588,-5.5262,0;-3.4664,-6.0229,0;-3.4638,-4.0116,0;-1.7305,-6.0262,0;-.8589,-4.5205,0;2.4178,-1.0115,0;-2.5965,-5.5262,0;-2.5966,-4.5205,0;-1.7305,-4.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.1563,-2.9832,0;1.0521,-3.9793,0;1.9663,-4.3884,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;3.3816,-5.4177,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;5.8077,-7.1823,0;2.6384,-3.6417,0;.7421,-4.93,0;4.4108,-7.4029,0;5.5872,-5.7854,0;4.1903,-6.0059,0;4.999,-6.5941,0;-4.7666,-5.7741,0;-4.7658,-4.269,0;-.4262,-5.7768,0;-3.4672,-6.5229,0;-3.4632,-3.5116,0;-1.7312,-6.5262,0;-.4256,-4.271,0;2.9178,-1.0115,0;.6563,-2.9831,0;1.1046,-2.4859,0;.5631,-3.8752,0;1.7158,-4.8211,0;2.5911,-2.5731,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;3.6757,-5.0134,0;3.0875,-5.8221,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;.2529,-5.0335,0;4.614,-7.8597,0;5.3841,-5.3285,0;
Duplicates	DB08237
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08237.sdf